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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
DM5 DM5 'IDARUBICIN ' non-polymer 63 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DM5
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
DM5 O19 O O 0.000 0.000 0.000 0.000
DM5 C19 C CR6 0.000 -1.048 0.091 -0.609
DM5 C20 C CR66 0.000 -1.050 0.201 -2.084
DM5 C5 C CR66 0.000 -2.223 0.596 -2.751
DM5 C4 C CR16 0.000 -2.226 0.701 -4.138
DM5 H4 H H 0.000 -3.126 1.005 -4.659
DM5 C3 C CR16 0.000 -1.076 0.414 -4.852
DM5 H3 H H 0.000 -1.079 0.495 -5.932
DM5 C2 C CR16 0.000 0.077 0.025 -4.196
DM5 H2 H H 0.000 0.971 -0.197 -4.766
DM5 C1 C CR16 0.000 0.098 -0.082 -2.817
DM5 H1 H H 0.000 1.005 -0.387 -2.309
DM5 C18 C CR66 0.000 -2.334 0.093 0.114
DM5 C7 C CR66 0.000 -3.511 0.489 -0.555
DM5 C6 C CR6 0.000 -3.444 0.896 -1.970
DM5 O6 O O 0.000 -4.381 1.471 -2.490
DM5 C17 C CR6 0.000 -2.403 -0.292 1.449
DM5 O17 O OH1 0.000 -1.276 -0.675 2.099
DM5 HO17 H H 0.000 -1.154 -1.628 1.996
DM5 C16 C CR6 0.000 -3.631 -0.287 2.127
DM5 C9 C CR6 0.000 -4.773 0.101 1.478
DM5 C8 C CR6 0.000 -4.720 0.491 0.134
DM5 O8 O OH1 0.000 -5.855 0.875 -0.502
DM5 HO8 H H 0.000 -6.227 0.120 -0.979
DM5 C15 C CH2 0.000 -3.624 -0.724 3.569
DM5 H151 H H 0.000 -2.754 -0.290 4.066
DM5 H152 H H 0.000 -3.557 -1.814 3.607
DM5 C12 C CT 0.000 -4.898 -0.266 4.277
DM5 O12 O OH1 0.000 -4.974 -0.870 5.570
DM5 HO12 H H 0.000 -4.214 -0.593 6.099
DM5 C13 C C 0.000 -4.890 1.234 4.415
DM5 C14 C CH3 0.000 -5.711 1.895 5.493
DM5 H143 H H 0.000 -6.734 1.657 5.356
DM5 H142 H H 0.000 -5.394 1.549 6.443
DM5 H141 H H 0.000 -5.584 2.946 5.441
DM5 O13 O O 0.000 -4.225 1.906 3.664
DM5 C11 C CH2 0.000 -6.101 -0.700 3.432
DM5 H111 H H 0.000 -7.027 -0.537 3.988
DM5 H112 H H 0.000 -6.015 -1.758 3.174
DM5 C10 C CH1 0.000 -6.119 0.137 2.155
DM5 H10 H H 0.000 -6.369 1.176 2.408
DM5 O10 O O2 0.000 -7.108 -0.382 1.266
DM5 "C1'" C CH1 0.000 -8.185 0.558 1.252
DM5 "H1'" H H 0.000 -7.782 1.574 1.141
DM5 "O5'" O O2 0.000 -8.911 0.466 2.476
DM5 "C5'" C CH1 0.000 -9.262 -0.902 2.668
DM5 "H5'" H H 0.000 -8.361 -1.526 2.583
DM5 "C6'" C CH3 0.000 -9.873 -1.080 4.058
DM5 "H6'3" H H 0.000 -10.742 -0.479 4.142
DM5 "H6'2" H H 0.000 -10.132 -2.096 4.204
DM5 "H6'1" H H 0.000 -9.170 -0.786 4.795
DM5 "C4'" C CH1 0.000 -10.278 -1.329 1.608
DM5 "H4'" H H 0.000 -10.561 -2.379 1.772
DM5 "O4'" O OH1 0.000 -11.440 -0.504 1.692
DM5 "HO4'" H H 0.000 -11.838 -0.598 2.568
DM5 "C3'" C CH1 0.000 -9.644 -1.182 0.220
DM5 "H3'" H H 0.000 -8.815 -1.896 0.116
DM5 "N3'" N NH2 0.000 -10.652 -1.441 -0.817
DM5 "HN'2" H H 0.000 -11.600 -1.688 -0.559
DM5 "HN'1" H H 0.000 -10.406 -1.374 -1.798
DM5 "C2'" C CH2 0.000 -9.113 0.248 0.075
DM5 "H2'2" H H 0.000 -9.948 0.951 0.073
DM5 "H2'1" H H 0.000 -8.559 0.341 -0.862
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
DM5 O19 n/a C19 START
DM5 C19 O19 C18 .
DM5 C20 C19 C1 .
DM5 C5 C20 C4 .
DM5 C4 C5 C3 .
DM5 H4 C4 . .
DM5 C3 C4 C2 .
DM5 H3 C3 . .
DM5 C2 C3 H2 .
DM5 H2 C2 . .
DM5 C1 C20 H1 .
DM5 H1 C1 . .
DM5 C18 C19 C17 .
DM5 C7 C18 C6 .
DM5 C6 C7 O6 .
DM5 O6 C6 . .
DM5 C17 C18 C16 .
DM5 O17 C17 HO17 .
DM5 HO17 O17 . .
DM5 C16 C17 C15 .
DM5 C9 C16 C8 .
DM5 C8 C9 O8 .
DM5 O8 C8 HO8 .
DM5 HO8 O8 . .
DM5 C15 C16 C12 .
DM5 H151 C15 . .
DM5 H152 C15 . .
DM5 C12 C15 C11 .
DM5 O12 C12 HO12 .
DM5 HO12 O12 . .
DM5 C13 C12 O13 .
DM5 C14 C13 H141 .
DM5 H143 C14 . .
DM5 H142 C14 . .
DM5 H141 C14 . .
DM5 O13 C13 . .
DM5 C11 C12 C10 .
DM5 H111 C11 . .
DM5 H112 C11 . .
DM5 C10 C11 O10 .
DM5 H10 C10 . .
DM5 O10 C10 "C1'" .
DM5 "C1'" O10 "O5'" .
DM5 "H1'" "C1'" . .
DM5 "O5'" "C1'" "C5'" .
DM5 "C5'" "O5'" "C4'" .
DM5 "H5'" "C5'" . .
DM5 "C6'" "C5'" "H6'1" .
DM5 "H6'3" "C6'" . .
DM5 "H6'2" "C6'" . .
DM5 "H6'1" "C6'" . .
DM5 "C4'" "C5'" "C3'" .
DM5 "H4'" "C4'" . .
DM5 "O4'" "C4'" "HO4'" .
DM5 "HO4'" "O4'" . .
DM5 "C3'" "C4'" "C2'" .
DM5 "H3'" "C3'" . .
DM5 "N3'" "C3'" "HN'1" .
DM5 "HN'2" "N3'" . .
DM5 "HN'1" "N3'" . .
DM5 "C2'" "C3'" "H2'1" .
DM5 "H2'2" "C2'" . .
DM5 "H2'1" "C2'" . END
DM5 C1 C2 . ADD
DM5 C5 C6 . ADD
DM5 C7 C8 . ADD
DM5 C9 C10 . ADD
DM5 "C1'" "C2'" . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
DM5 C1 C2 double 1.390 0.020
DM5 C1 C20 single 1.390 0.020
DM5 H1 C1 single 1.083 0.020
DM5 C2 C3 single 1.390 0.020
DM5 H2 C2 single 1.083 0.020
DM5 C3 C4 double 1.390 0.020
DM5 H3 C3 single 1.083 0.020
DM5 C4 C5 single 1.390 0.020
DM5 H4 C4 single 1.083 0.020
DM5 C5 C6 single 1.490 0.020
DM5 C5 C20 double 1.490 0.020
DM5 O6 C6 double 1.250 0.020
DM5 C6 C7 single 1.490 0.020
DM5 C7 C8 double 1.490 0.020
DM5 C7 C18 single 1.490 0.020
DM5 O8 C8 single 1.362 0.020
DM5 C8 C9 single 1.487 0.020
DM5 HO8 O8 single 0.967 0.020
DM5 C9 C10 single 1.480 0.020
DM5 C9 C16 double 1.487 0.020
DM5 O10 C10 single 1.426 0.020
DM5 C10 C11 single 1.524 0.020
DM5 H10 C10 single 1.099 0.020
DM5 "C1'" O10 single 1.426 0.020
DM5 C11 C12 single 1.524 0.020
DM5 H111 C11 single 1.092 0.020
DM5 H112 C11 single 1.092 0.020
DM5 O12 C12 single 1.432 0.020
DM5 C13 C12 single 1.507 0.020
DM5 C12 C15 single 1.524 0.020
DM5 HO12 O12 single 0.967 0.020
DM5 O13 C13 double 1.220 0.020
DM5 C14 C13 single 1.500 0.020
DM5 H141 C14 single 1.059 0.020
DM5 H142 C14 single 1.059 0.020
DM5 H143 C14 single 1.059 0.020
DM5 C15 C16 single 1.511 0.020
DM5 H151 C15 single 1.092 0.020
DM5 H152 C15 single 1.092 0.020
DM5 C16 C17 single 1.487 0.020
DM5 O17 C17 single 1.362 0.020
DM5 C17 C18 double 1.490 0.020
DM5 HO17 O17 single 0.967 0.020
DM5 C18 C19 single 1.490 0.020
DM5 C19 O19 double 1.250 0.020
DM5 C20 C19 single 1.490 0.020
DM5 "C1'" "C2'" single 1.524 0.020
DM5 "O5'" "C1'" single 1.426 0.020
DM5 "H1'" "C1'" single 1.099 0.020
DM5 "C2'" "C3'" single 1.524 0.020
DM5 "H2'1" "C2'" single 1.092 0.020
DM5 "H2'2" "C2'" single 1.092 0.020
DM5 "N3'" "C3'" single 1.450 0.020
DM5 "C3'" "C4'" single 1.524 0.020
DM5 "H3'" "C3'" single 1.099 0.020
DM5 "HN'1" "N3'" single 1.010 0.020
DM5 "HN'2" "N3'" single 1.010 0.020
DM5 "O4'" "C4'" single 1.432 0.020
DM5 "C4'" "C5'" single 1.524 0.020
DM5 "H4'" "C4'" single 1.099 0.020
DM5 "HO4'" "O4'" single 0.967 0.020
DM5 "C5'" "O5'" single 1.426 0.020
DM5 "C6'" "C5'" single 1.524 0.020
DM5 "H5'" "C5'" single 1.099 0.020
DM5 "H6'1" "C6'" single 1.059 0.020
DM5 "H6'2" "C6'" single 1.059 0.020
DM5 "H6'3" "C6'" single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
DM5 O19 C19 C20 120.000 3.000
DM5 O19 C19 C18 120.000 3.000
DM5 C20 C19 C18 120.000 3.000
DM5 C19 C20 C5 120.000 3.000
DM5 C19 C20 C1 120.000 3.000
DM5 C5 C20 C1 120.000 3.000
DM5 C20 C5 C4 120.000 3.000
DM5 C20 C5 C6 120.000 3.000
DM5 C4 C5 C6 120.000 3.000
DM5 C5 C4 H4 120.000 3.000
DM5 C5 C4 C3 120.000 3.000
DM5 H4 C4 C3 120.000 3.000
DM5 C4 C3 H3 120.000 3.000
DM5 C4 C3 C2 120.000 3.000
DM5 H3 C3 C2 120.000 3.000
DM5 C3 C2 H2 120.000 3.000
DM5 C3 C2 C1 120.000 3.000
DM5 H2 C2 C1 120.000 3.000
DM5 C20 C1 H1 120.000 3.000
DM5 C20 C1 C2 120.000 3.000
DM5 H1 C1 C2 120.000 3.000
DM5 C19 C18 C7 120.000 3.000
DM5 C19 C18 C17 120.000 3.000
DM5 C7 C18 C17 120.000 3.000
DM5 C18 C7 C6 120.000 3.000
DM5 C18 C7 C8 120.000 3.000
DM5 C6 C7 C8 120.000 3.000
DM5 C7 C6 O6 120.000 3.000
DM5 C7 C6 C5 120.000 3.000
DM5 O6 C6 C5 120.000 3.000
DM5 C18 C17 O17 120.000 3.000
DM5 C18 C17 C16 120.000 3.000
DM5 O17 C17 C16 120.000 3.000
DM5 C17 O17 HO17 109.470 3.000
DM5 C17 C16 C9 120.000 3.000
DM5 C17 C16 C15 120.000 3.000
DM5 C9 C16 C15 120.000 3.000
DM5 C16 C9 C8 120.000 3.000
DM5 C16 C9 C10 120.000 3.000
DM5 C8 C9 C10 120.000 3.000
DM5 C9 C8 O8 120.000 3.000
DM5 C9 C8 C7 120.000 3.000
DM5 O8 C8 C7 120.000 3.000
DM5 C8 O8 HO8 109.470 3.000
DM5 C16 C15 H151 109.470 3.000
DM5 C16 C15 H152 109.470 3.000
DM5 C16 C15 C12 109.470 3.000
DM5 H151 C15 H152 107.900 3.000
DM5 H151 C15 C12 109.470 3.000
DM5 H152 C15 C12 109.470 3.000
DM5 C15 C12 O12 109.470 3.000
DM5 C15 C12 C13 109.470 3.000
DM5 C15 C12 C11 111.000 3.000
DM5 O12 C12 C13 109.470 3.000
DM5 O12 C12 C11 109.470 3.000
DM5 C13 C12 C11 109.470 3.000
DM5 C12 O12 HO12 109.470 3.000
DM5 C12 C13 C14 120.000 3.000
DM5 C12 C13 O13 120.500 3.000
DM5 C14 C13 O13 123.000 3.000
DM5 C13 C14 H143 109.470 3.000
DM5 C13 C14 H142 109.470 3.000
DM5 C13 C14 H141 109.470 3.000
DM5 H143 C14 H142 109.470 3.000
DM5 H143 C14 H141 109.470 3.000
DM5 H142 C14 H141 109.470 3.000
DM5 C12 C11 H111 109.470 3.000
DM5 C12 C11 H112 109.470 3.000
DM5 C12 C11 C10 111.000 3.000
DM5 H111 C11 H112 107.900 3.000
DM5 H111 C11 C10 109.470 3.000
DM5 H112 C11 C10 109.470 3.000
DM5 C11 C10 H10 108.340 3.000
DM5 C11 C10 O10 109.470 3.000
DM5 C11 C10 C9 109.470 3.000
DM5 H10 C10 O10 109.470 3.000
DM5 H10 C10 C9 109.470 3.000
DM5 O10 C10 C9 109.470 3.000
DM5 C10 O10 "C1'" 111.800 3.000
DM5 O10 "C1'" "H1'" 109.470 3.000
DM5 O10 "C1'" "O5'" 109.470 3.000
DM5 O10 "C1'" "C2'" 109.470 3.000
DM5 "H1'" "C1'" "O5'" 109.470 3.000
DM5 "H1'" "C1'" "C2'" 108.340 3.000
DM5 "O5'" "C1'" "C2'" 109.470 3.000
DM5 "C1'" "O5'" "C5'" 111.800 3.000
DM5 "O5'" "C5'" "H5'" 109.470 3.000
DM5 "O5'" "C5'" "C6'" 109.470 3.000
DM5 "O5'" "C5'" "C4'" 109.470 3.000
DM5 "H5'" "C5'" "C6'" 108.340 3.000
DM5 "H5'" "C5'" "C4'" 108.340 3.000
DM5 "C6'" "C5'" "C4'" 111.000 3.000
DM5 "C5'" "C6'" "H6'3" 109.470 3.000
DM5 "C5'" "C6'" "H6'2" 109.470 3.000
DM5 "C5'" "C6'" "H6'1" 109.470 3.000
DM5 "H6'3" "C6'" "H6'2" 109.470 3.000
DM5 "H6'3" "C6'" "H6'1" 109.470 3.000
DM5 "H6'2" "C6'" "H6'1" 109.470 3.000
DM5 "C5'" "C4'" "H4'" 108.340 3.000
DM5 "C5'" "C4'" "O4'" 109.470 3.000
DM5 "C5'" "C4'" "C3'" 111.000 3.000
DM5 "H4'" "C4'" "O4'" 109.470 3.000
DM5 "H4'" "C4'" "C3'" 108.340 3.000
DM5 "O4'" "C4'" "C3'" 109.470 3.000
DM5 "C4'" "O4'" "HO4'" 109.470 3.000
DM5 "C4'" "C3'" "H3'" 108.340 3.000
DM5 "C4'" "C3'" "N3'" 109.470 3.000
DM5 "C4'" "C3'" "C2'" 111.000 3.000
DM5 "H3'" "C3'" "N3'" 109.470 3.000
DM5 "H3'" "C3'" "C2'" 108.340 3.000
DM5 "N3'" "C3'" "C2'" 109.470 3.000
DM5 "C3'" "N3'" "HN'2" 120.000 3.000
DM5 "C3'" "N3'" "HN'1" 120.000 3.000
DM5 "HN'2" "N3'" "HN'1" 120.000 3.000
DM5 "C3'" "C2'" "H2'2" 109.470 3.000
DM5 "C3'" "C2'" "H2'1" 109.470 3.000
DM5 "C3'" "C2'" "C1'" 111.000 3.000
DM5 "H2'2" "C2'" "H2'1" 107.900 3.000
DM5 "H2'2" "C2'" "C1'" 109.470 3.000
DM5 "H2'1" "C2'" "C1'" 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
DM5 CONST_1 O19 C19 C20 C1 0.000 0.000 0
DM5 CONST_2 C19 C20 C5 C4 180.000 0.000 0
DM5 CONST_3 C20 C5 C6 C7 0.000 0.000 0
DM5 CONST_4 C20 C5 C4 C3 0.000 0.000 0
DM5 CONST_5 C5 C4 C3 C2 0.000 0.000 0
DM5 CONST_6 C4 C3 C2 C1 0.000 0.000 0
DM5 CONST_7 C19 C20 C1 C2 180.000 0.000 0
DM5 CONST_8 C20 C1 C2 C3 0.000 0.000 0
DM5 CONST_9 O19 C19 C18 C17 0.000 0.000 0
DM5 CONST_10 C19 C18 C7 C6 0.000 0.000 0
DM5 CONST_11 C18 C7 C8 C9 0.000 0.000 0
DM5 CONST_12 C18 C7 C6 O6 180.000 0.000 0
DM5 CONST_13 C19 C18 C17 C16 180.000 0.000 0
DM5 var_1 C18 C17 O17 HO17 -89.974 20.000 1
DM5 CONST_14 C18 C17 C16 C15 180.000 0.000 0
DM5 CONST_15 C17 C16 C9 C8 0.000 0.000 0
DM5 var_2 C16 C9 C10 C11 -30.000 20.000 1
DM5 CONST_16 C16 C9 C8 O8 180.000 0.000 0
DM5 var_3 C9 C8 O8 HO8 -95.367 20.000 1
DM5 var_4 C17 C16 C15 C12 150.000 20.000 2
DM5 var_5 C16 C15 C12 C11 60.000 20.000 1
DM5 var_6 C15 C12 O12 HO12 61.168 20.000 1
DM5 var_7 C15 C12 C13 O13 23.307 20.000 1
DM5 var_8 C12 C13 C14 H141 179.988 20.000 1
DM5 var_9 C15 C12 C11 C10 -60.000 20.000 1
DM5 var_10 C12 C11 C10 O10 180.000 20.000 3
DM5 var_11 C11 C10 O10 "C1'" 108.152 20.000 1
DM5 var_12 C10 O10 "C1'" "O5'" -73.557 20.000 1
DM5 var_13 O10 "C1'" "C2'" "C3'" 60.000 20.000 3
DM5 var_14 O10 "C1'" "O5'" "C5'" -60.000 20.000 1
DM5 var_15 "C1'" "O5'" "C5'" "C4'" -60.000 20.000 1
DM5 var_16 "O5'" "C5'" "C6'" "H6'1" -59.847 20.000 3
DM5 var_17 "O5'" "C5'" "C4'" "C3'" 60.000 20.000 3
DM5 var_18 "C5'" "C4'" "O4'" "HO4'" -60.305 20.000 1
DM5 var_19 "C5'" "C4'" "C3'" "C2'" -60.000 20.000 3
DM5 var_20 "C4'" "C3'" "N3'" "HN'1" 179.166 20.000 1
DM5 var_21 "C4'" "C3'" "C2'" "C1'" 60.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
DM5 chir_01 C10 C9 O10 C11 negativ
DM5 chir_02 C12 C11 O12 C13 positiv
DM5 chir_03 "C1'" O10 "C2'" "O5'" negativ
DM5 chir_04 "C3'" "C2'" "N3'" "C4'" positiv
DM5 chir_05 "C4'" "C3'" "O4'" "C5'" positiv
DM5 chir_06 "C5'" "C4'" "O5'" "C6'" negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
DM5 plan-1 C1 0.020
DM5 plan-1 C2 0.020
DM5 plan-1 C20 0.020
DM5 plan-1 H1 0.020
DM5 plan-1 C3 0.020
DM5 plan-1 C4 0.020
DM5 plan-1 H2 0.020
DM5 plan-1 H3 0.020
DM5 plan-1 C5 0.020
DM5 plan-1 H4 0.020
DM5 plan-1 C6 0.020
DM5 plan-1 C19 0.020
DM5 plan-1 O6 0.020
DM5 plan-1 C7 0.020
DM5 plan-1 C8 0.020
DM5 plan-1 C18 0.020
DM5 plan-1 C9 0.020
DM5 plan-1 C16 0.020
DM5 plan-1 C17 0.020
DM5 plan-1 O8 0.020
DM5 plan-1 C10 0.020
DM5 plan-1 C15 0.020
DM5 plan-1 O17 0.020
DM5 plan-1 O19 0.020
DM5 plan-2 C13 0.020
DM5 plan-2 C12 0.020
DM5 plan-2 O13 0.020
DM5 plan-2 C14 0.020
DM5 plan-3 "N3'" 0.020
DM5 plan-3 "C3'" 0.020
DM5 plan-3 "HN'1" 0.020
DM5 plan-3 "HN'2" 0.020
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